NPs Basic Information
|
Name |
Corynesidone A
|
| Molecular Formula | C15H12O5 | |
| IUPAC Name* |
3,9-dihydroxy-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one
|
|
| SMILES |
CC1=CC(=CC2=C1C(=O)OC3=C(O2)C(=CC(=C3)O)C)O
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|
| InChI |
InChI=1S/C15H12O5/c1-7-3-9(16)5-11-13(7)15(18)20-12-6-10(17)4-8(2)14(12)19-11/h3-6,16-17H,1-2H3
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|
| InChIKey |
KCAVPBLHZJMMLN-UHFFFAOYSA-N
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|
| Synonyms |
Corynesidone A; CHEMBL3221175
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|
| CAS | NA | |
| PubChem CID | 42611455 | |
| ChEMBL ID | CHEMBL3221175 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 272.25 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.041 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.81 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.147 | Plasma Protein Binding (PPB): | 97.13% |
| Volume Distribution (VD): | 0.504 | Fu: | 2.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.974 | CYP1A2-substrate: | 0.477 |
| CYP2C19-inhibitor: | 0.751 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.667 | CYP2C9-substrate: | 0.884 |
| CYP2D6-inhibitor: | 0.495 | CYP2D6-substrate: | 0.8 |
| CYP3A4-inhibitor: | 0.603 | CYP3A4-substrate: | 0.161 |
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ADMET: Excretion
| Clearance (CL): | 13.704 | Half-life (T1/2): | 0.808 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.268 | AMES Toxicity: | 0.117 |
| Rat Oral Acute Toxicity: | 0.924 | Maximum Recommended Daily Dose: | 0.951 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.236 |
| Eye Corrosion: | 0.038 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.869 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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